5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 860970
• 分子式: C24H28F3N3O4
• 平均质量: 479.4920296
• 单一同位素质量: 479.20319105
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCC(F)(F)F)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C24H28F3N3O4/c1-3-17-8-4-5-10-30(17)23(33)20-14-29(12-16-7-6-9-18(11-16)34-2)13-19(21(20)31)22(32)28-15-24(25,26)27/h6-7,9,11,13-14,17H,3-5,8,10,12,15H2,1-2H3,(H,28,32)
• InChIKey: SMYOGHSJERBNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• 别名: 5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.876281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1997728
• LogD (pH = 7.4): 3.1985078
• Log P: 3.1997905
• 摩尔折射率: 121.0049 cm^3
• 极化性: 45.139534 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -6.13
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5